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Compile Data Set for Download or QSAR

Found 1598 hits with Last Name = 'sim' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50156071
PNG
(3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide...)
Show SMILES O=C(Nc1cc(nn1-c1ccccc1)-c1ccccc1)c1cccc(c1)C#N
Show InChI InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
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250n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEP from human mGluR5


Bioorg Med Chem Lett 20: 7381-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.036
BindingDB Entry DOI: 10.7270/Q27S7P13
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119291
PNG
(CHEMBL3613827)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C |r,t:29|
Show InChI InChI=1/C35H44N6O6/c1-22(2)31(34(45)47-3)41-35(46)40-29(19-23-11-5-4-6-12-23)33(44)39-28-15-9-10-18-36-30(42)17-16-25(38-32(28)43)20-24-21-37-27-14-8-7-13-26(24)27/h4-8,11-14,16-17,21-22,25,28-29,31,37H,9-10,15,18-20H2,1-3H3,(H,36,42)(H,38,43)(H,39,44)(H2,40,41,46)/b17-16+/t25-,28+,29+,31+/s2
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385n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119290
PNG
(CHEMBL3613826)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2)NC1=O)C(C)C |r,t:29|
Show InChI InChI=1/C33H43N5O6/c1-22(2)29(32(42)44-3)38-33(43)37-27(21-24-14-8-5-9-15-24)31(41)36-26-16-10-11-19-34-28(39)18-17-25(35-30(26)40)20-23-12-6-4-7-13-23/h4-9,12-15,17-18,22,25-27,29H,10-11,16,19-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H2,37,38,43)/b18-17+/t25-,26+,27+,29+/s2
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447n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119297
PNG
(CHEMBL3613817)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(F)c2)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C29H42FN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-11-6-7-14-31-23(36)13-12-21(32-26(22)37)16-19-9-8-10-20(30)15-19/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b13-12+/t21-,22+,24+,25+/s2
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592n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119294
PNG
(CHEMBL3613814)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C29H43N5O6/c1-18(2)24(33-29(39)34-25(19(3)4)28(38)40-5)27(37)32-22-13-9-10-16-30-23(35)15-14-21(31-26(22)36)17-20-11-7-6-8-12-20/h6-8,11-12,14-15,18-19,21-22,24-25H,9-10,13,16-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H2,33,34,39)/b15-14+/t21-,22+,24+,25+/s2
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743n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119296
PNG
(CHEMBL3613816)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2F)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C29H42FN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-12-8-9-15-31-23(36)14-13-20(32-26(22)37)16-19-10-6-7-11-21(19)30/h6-7,10-11,13-14,17-18,20,22,24-25H,8-9,12,15-16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t20-,22+,24+,25+/s2
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906n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119289
PNG
(CHEMBL3613825)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@@H](NC1=O)C(C)C)C(C)C |r,t:29|
Show InChI InChI=1/C29H43N5O6/c1-18(2)21-14-15-24(35)30-16-10-9-13-22(26(36)31-21)32-27(37)23(17-20-11-7-6-8-12-20)33-29(39)34-25(19(3)4)28(38)40-5/h6-8,11-12,14-15,18-19,21-23,25H,9-10,13,16-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H2,33,34,39)/b15-14+/t21-,22+,23+,25+/s2
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950n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119299
PNG
(CHEMBL3613818)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cc(F)cc(F)c2)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C29H41F2N5O6/c1-16(2)24(35-29(41)36-25(17(3)4)28(40)42-5)27(39)34-22-8-6-7-11-32-23(37)10-9-21(33-26(22)38)14-18-12-19(30)15-20(31)13-18/h9-10,12-13,15-17,21-22,24-25H,6-8,11,14H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)(H2,35,36,41)/b10-9+/t21-,22+,24+,25+/s2
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952n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119301
PNG
(CHEMBL3613820)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(Cl)c2)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-11-6-7-14-31-23(36)13-12-21(32-26(22)37)16-19-9-8-10-20(30)15-19/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b13-12+/t21-,22+,24+,25+/s2
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963n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119304
PNG
(CHEMBL3613823)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccc(C)cc2)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C30H45N5O6/c1-18(2)25(34-30(40)35-26(19(3)4)29(39)41-6)28(38)33-23-9-7-8-16-31-24(36)15-14-22(32-27(23)37)17-21-12-10-20(5)11-13-21/h10-15,18-19,22-23,25-26H,7-9,16-17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b15-14+/t22-,23+,25+,26+/s2
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1.14E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119302
PNG
(CHEMBL3613821)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccc(Cl)cc2)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-8-6-7-15-31-23(36)14-13-21(32-26(22)37)16-19-9-11-20(30)12-10-19/h9-14,17-18,21-22,24-25H,6-8,15-16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t21-,22+,24+,25+/s2
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1.24E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119288
PNG
(CHEMBL3613824)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C31H44N6O6/c1-18(2)26(36-31(42)37-27(19(3)4)30(41)43-5)29(40)35-24-12-8-9-15-32-25(38)14-13-21(34-28(24)39)16-20-17-33-23-11-7-6-10-22(20)23/h6-7,10-11,13-14,17-19,21,24,26-27,33H,8-9,12,15-16H2,1-5H3,(H,32,38)(H,34,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,24+,26+,27+/s2
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1.71E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119300
PNG
(CHEMBL3613819)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2Cl)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-12-8-9-15-31-23(36)14-13-20(32-26(22)37)16-19-10-6-7-11-21(19)30/h6-7,10-11,13-14,17-18,20,22,24-25H,8-9,12,15-16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t20-,22+,24+,25+/s2
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2.11E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119292
PNG
(CHEMBL3613812)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@@H](NC1=O)C(C)C)C(C)C |r,t:24|
Show InChI InChI=1/C25H43N5O6/c1-14(2)17-11-12-19(31)26-13-9-8-10-18(22(32)27-17)28-23(33)20(15(3)4)29-25(35)30-21(16(5)6)24(34)36-7/h11-12,14-18,20-21H,8-10,13H2,1-7H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,35)/b12-11+/t17-,18+,20+,21+/s2
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2.12E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119303
PNG
(CHEMBL3613822)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(C)c2)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C30H45N5O6/c1-18(2)25(34-30(40)35-26(19(3)4)29(39)41-6)28(38)33-23-12-7-8-15-31-24(36)14-13-22(32-27(23)37)17-21-11-9-10-20(5)16-21/h9-11,13-14,16,18-19,22-23,25-26H,7-8,12,15,17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t22-,23+,25+,26+/s2
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2.35E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50331975
PNG
(1-(4-(2-chloro-4-fluorophenyl)piperazin-1-yl)-2-(p...)
Show SMILES Fc1ccc(N2CCN(CC2)C(=O)COCc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19ClFN3O2/c19-16-11-15(20)1-2-17(16)22-7-9-23(10-8-22)18(24)13-25-12-14-3-5-21-6-4-14/h1-6,11H,7-10,12-13H2
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2.37E+3n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEP from human mGluR5


Bioorg Med Chem Lett 20: 7381-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.036
BindingDB Entry DOI: 10.7270/Q27S7P13
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119293
PNG
(CHEMBL3613813)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](CC(C)C)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C26H45N5O6/c1-15(2)14-18-11-12-20(32)27-13-9-8-10-19(23(33)28-18)29-24(34)21(16(3)4)30-26(36)31-22(17(5)6)25(35)37-7/h11-12,15-19,21-22H,8-10,13-14H2,1-7H3,(H,27,32)(H,28,33)(H,29,34)(H2,30,31,36)/b12-11+/t18-,19+,21+,22+/s2
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3.23E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119295
PNG
(CHEMBL3613815)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(c2)C(F)(F)F)NC1=O)C(C)C |r,t:24|
Show InChI InChI=1/C30H42F3N5O6/c1-17(2)24(37-29(43)38-25(18(3)4)28(42)44-5)27(41)36-22-11-6-7-14-34-23(39)13-12-21(35-26(22)40)16-19-9-8-10-20(15-19)30(31,32)33/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,34,39)(H,35,40)(H,36,41)(H2,37,38,43)/b13-12+/t21-,22+,24+,25+/s2
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7.58E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50420189
PNG
(CHEMBL1624767)
Show SMILES OS(=O)(=O)CC(S)CS
Show InChI InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
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1.00E+5n/an/an/an/an/an/an/an/a



University of Rochester School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes


Mol Pharmacol 62: 921-6 (2002)


BindingDB Entry DOI: 10.7270/Q2Z320X6
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50420190
PNG
(5052 | ACETYLCYSTEINE)
Show SMILES CC(=O)N[C@@H](CS)C(O)=O |r|
Show InChI InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
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2.00E+6n/an/an/an/an/an/an/an/a



University of Rochester School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes


Mol Pharmacol 62: 921-6 (2002)


BindingDB Entry DOI: 10.7270/Q2Z320X6
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in E275R


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in wild type


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in D220V


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110686
PNG
(14-Ethylidene-2-isopropyl-5-(6-methoxy-3,5-dimethy...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CC(=O)C(=CC)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)C(C)C |w:32.33|
Show InChI InChI=1S/C41H58N4O10/c1-10-32-33(46)22-29(40(51)52)26(6)37(48)44-36(23(2)3)39(50)42-30(27(7)38(49)43-31(41(53)54)18-19-35(47)45(32)8)17-16-24(4)20-25(5)34(55-9)21-28-14-12-11-13-15-28/h10-17,20,23,25-27,29-31,34,36H,18-19,21-22H2,1-9H3,(H,42,50)(H,43,49)(H,44,48)(H,51,52)(H,53,54)/b17-16+,24-20+,32-10?/t25-,26-,27-,29+,30-,31+,34-,36-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in D220V


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 0.290n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110685
PNG
(25-Isobutyl-15-(6-methoxy-3,5-dimethyl-7-phenyl-he...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C47H68N6O12/c1-25(2)21-37-38(54)24-34(46(61)62)28(5)41(56)48-30(7)43(58)50-35(18-17-26(3)22-27(4)39(65-11)23-33-15-13-12-14-16-33)29(6)42(57)51-36(47(63)64)19-20-40(55)53(10)32(9)45(60)49-31(8)44(59)52-37/h12-18,22,25,27-31,34-37,39H,9,19-21,23-24H2,1-8,10-11H3,(H,48,56)(H,49,60)(H,50,58)(H,51,57)(H,52,59)(H,61,62)(H,63,64)/b18-17+,26-22+/t27-,28-,29-,30-,31+,34+,35-,36+,37-,39-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in E275R


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in wild type


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protein phosphatase 1 was determined; 0.5-1.0


Bioorg Med Chem Lett 12: 391-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5VX8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86636
PNG
(JNK-IN-11)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50193013
PNG
(DUVELISIB | Duvelisib | INK-1147 | INK-1197 | IPI-...)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/s2
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n/an/a<0.5n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
BindingDB Entry DOI: 10.7270/Q27P91B0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86635
PNG
(JNK-IN-10)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C29H29N7O2/c1-20-8-9-21(18-26(20)34-27(37)7-5-17-36(2)3)28(38)32-23-10-12-24(13-11-23)33-29-31-16-14-25(35-29)22-6-4-15-30-19-22/h4-16,18-19H,17H2,1-3H3,(H,32,38)(H,34,37)(H,31,33,35)/b7-5+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86634
PNG
(JNK-IN-9)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(C)c(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C29H29N7O2/c1-20-8-9-24(32-27(37)7-5-17-36(2)3)18-25(20)28(38)33-22-10-12-23(13-11-22)34-29-31-16-14-26(35-29)21-6-4-15-30-19-21/h4-16,18-19H,17H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b7-5+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86636
PNG
(JNK-IN-11)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in C127S


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328605
PNG
(1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazi...)
Show SMILES CN1CCN(CC(=O)N2CCN(CC2)c2ccc(cc2C(F)(F)F)-n2c3c(ccc2=O)cnc2ccc(cc32)-c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C39H36F3N7O2/c1-45-12-14-46(15-13-45)25-37(51)48-18-16-47(17-19-48)35-10-8-30(22-32(35)39(40,41)42)49-36(50)11-7-28-23-44-34-9-6-26(21-31(34)38(28)49)29-20-27-4-2-3-5-33(27)43-24-29/h2-11,20-24H,12-19,25H2,1H3
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n/an/a 0.570n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50296896
PNG
((S)-2-(3-(3-hydroxy-5-methylphenyl)-4-(6-(2-hydrox...)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(CC#N)nc1-c1cc(C)cc(O)c1 |r|
Show InChI InChI=1S/C24H23N7O2/c1-15-8-18(10-19(33)9-15)23-20(14-31(30-23)7-5-25)21-11-22(27-12-16(2)32)29-24(28-21)17-4-3-6-26-13-17/h3-4,6,8-11,13-14,16,32-33H,7,12H2,1-2H3,(H,27,28,29)/t16-/m0/s1
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Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50062357
PNG
(AP26113 | CHEMBL3397300)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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n/an/a 0.620n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50366883
PNG
(TAUTOMYCIN)
Show SMILES CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C |r,c:45|
Show InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 0.75n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in Y272F


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-1B (BMPR1B)


(Homo sapiens (Human))
BDBM50262079
PNG
(4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyri...)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 0.940n/an/an/an/an/an/a



Korea University

Curated by ChEMBL




J Med Chem 60: 1495-1508 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63S4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86630
PNG
(JNK-IN-5)
Show SMILES C=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
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n/an/a 0.960n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 0.980n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50262010
PNG
(CHEMBL4080876)
PDB
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n/an/a 1n/an/an/an/an/an/a



Small Molecule Discovery Research, Boehringer Ingelheim Pharmaceuticals, Inc., 900 Ridgebury Road, P.O. Box 368, Ridgefield, CT 06877-0368, USA. Electronic address: abartolozzi@gmail.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4652-4659 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.007
More data for this
Ligand-Target Pair
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